DFT modelling of the isodesmic ring opening of glucal-derived (thio)carbonate monomers

Data to support article: Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties Polymer Chemistry, 2023,14, 623-632 DOI:10.1039/D2PY01366E Authors: Craig Hardy,a Gabriele Kociok-Köhnb and Antoine Bucharda* a. Centre for Sustainable and Circular Technologies, Department of Chemistry, University of Bath, Bath BA2 7AY, UK. b. Materials and Chemical Characterisation Facility (MC2), University of Bath. *Email: [e-mail] Description: DFT optimised geometries and computed free enthalpies of local minima (intermediates) were used to investigate the thermodynamics of ring-opening of a series of 6-membered cyclic carbonate and thiocarbonate (xanthate, thionocarbonate and monothionocarbonate) monomers made from carbohydrate derivative d-glucal. Protocols: Gaussian16 (rev C.01) software Functional: rwB97XD Solvent model: cpcm=(dichloromethane) Basis sets: 6-31+g(d,p) Free enthalpies were Free energies were calculated within the harmonic approximation for vibrational frequencies. Content: - Gaussian16 rev C.01 output files - DFT ROP.pdf, illustrating the calculations made and summarising the free enthalpies computed本数据集用于支撑论文《糖基环状单体中硫的存在形式与位置变化：对聚合热力学、聚合物序列及热性能的影响》，发表于*Polymer Chemistry*，2023年，第14卷，第623-632页，DOI:10.1039/D2PY01366E。 作者：Craig Hardy¹, Gabriele Kociok-Köhn² 与 Antoine Buchard¹* ¹英国巴斯大学化学系可持续与循环技术中心，巴斯 BA2 7AY；²巴斯大学材料与化学表征中心（Materials and Chemical Characterisation Facility，MC2）。 *通讯作者邮箱：[e-mail] 数据集描述：本研究采用密度泛函理论（DFT）优化得到的几何构型，以及各类局域极小值（中间体）的计算自由焓，探究了一系列由碳水化合物衍生物D-葡糖醛（d-glucal）制备得到的六元环状碳酸酯与硫代碳酸酯（包括黄原酸酯、硫代碳酸酯与单硫代碳酸酯）单体的开环反应热力学。 计算方案：采用Gaussian16（rev C.01）软件完成计算；泛函选择rwB97XD；溶剂模型采用cpcm=(二氯甲烷)；基组为6-31+g(d,p)。振动频率通过简谐近似方法计算自由焓。 数据集内容： - Gaussian16 rev C.01 输出文件 - DFT ROP.pdf，该文档阐释了本次计算流程并汇总了所计算得到的自由焓结果